Binder profile

CHEMBL407221

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4569 — octaprenyl-diphosphate synthase

Via homolog UniProt Q964Q8 C5H15NO6P2
pchembl 6.12
Mol. weight 247.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL407221
UniProt (similar protein)
Q964Q8
pchembl
6.120
Target protein
PA4569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 247.12 Da
LogP (Crippen) -0.33
H-bond donors 5
H-bond acceptors 3
TPSA 127.09 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C5H15NO6P2

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 247.1
  • LogP ≤ 5 -0.33
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChI 
InChI=1S/C5H15NO6P2/c1-4(2)6-3-5(13(7,8)9)14(10,11)12/h4-6H,3H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKey 
XUKNZUJYUAFJQJ-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00348

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA4569.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)